[4-[7-(4-acetyloxy-3,5-ditert-butylphenyl)-9,10-dibromoanthracen-2-yl]-2,6-ditert-butylphenyl] acetate

C46H52Br2O4 — CID 177478950

IUPAC[4-[7-(4-acetyloxy-3,5-ditert-butylphenyl)-9,10-dibromoanthracen-2-yl]-2,6-ditert-butylphenyl] acetate
SMILESCC(=O)Oc1c(C(C)(C)C)cc(-c2ccc3c(Br)c4ccc(-c5cc(C(C)(C)C)c(OC(C)=O)c(C(C)(C)C)c5)cc4c(Br)c3c2)cc1C(C)(C)C
InChIInChI=1S/C46H52Br2O4/c1-25(49)51-41-35(43(3,4)5)21-29(22-36(41)44(6,7)8)27-15-17-31-33(19-27)40(48)34-20-28(16-18-32(34)39(31)47)30-23-37(45(9,10)11)42(52-26(2)50)38(24-30)46(12,13)14/h15-24H,1-14H3
InChIKeyWLCLZQARSRFQRN-UHFFFAOYSA-N
MW828.73 g/mol
LogP13.89
Rot. Bonds4

About [4-[7-(4-acetyloxy-3,5-ditert-butylphenyl)-9,10-dibromoanthracen-2-yl]-2,6-ditert-butylphenyl] acetate

[4-[7-(4-acetyloxy-3,5-ditert-butylphenyl)-9,10-dibromoanthracen-2-yl]-2,6-ditert-butylphenyl] acetate (PubChem CID 177478950) has the molecular formula C46H52Br2O4 and a molecular weight of 828.73 g/mol. Its IUPAC name is [4-[7-(4-acetyloxy-3,5-ditert-butylphenyl)-9,10-dibromoanthracen-2-yl]-2,6-ditert-butylphenyl] acetate.

Molecular Properties

Compound Name[4-[7-(4-acetyloxy-3,5-ditert-butylphenyl)-9,10-dibromoanthracen-2-yl]-2,6-ditert-butylphenyl] acetate
PubChem CID177478950
Molecular FormulaC46H52Br2O4
Molecular Weight828.73 g/mol
Exact Mass826.22
IUPAC Name[4-[7-(4-acetyloxy-3,5-ditert-butylphenyl)-9,10-dibromoanthracen-2-yl]-2,6-ditert-butylphenyl] acetate
SMILESCC(=O)Oc1c(C(C)(C)C)cc(-c2ccc3c(Br)c4ccc(-c5cc(C(C)(C)C)c(OC(C)=O)c(C(C)(C)C)c5)cc4c(Br)c3c2)cc1C(C)(C)C
InChIInChI=1S/C46H52Br2O4/c1-25(49)51-41-35(43(3,4)5)21-29(22-36(41)44(6,7)8)27-15-17-31-33(19-27)40(48)34-20-28(16-18-32(34)39(31)47)30-23-37(45(9,10)11)42(52-26(2)50)38(24-30)46(12,13)14/h15-24H,1-14H3
InChIKeyWLCLZQARSRFQRN-UHFFFAOYSA-N
XLogP13.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.73
LogP ≤ 513.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

[4-[6-(4-acetyloxy-3,5-ditert-butylphenyl)-9-bromo-10-(3-hydroxy-3-methylbut-1-ynyl)anthracen-2-yl]-2,6-ditert-butylphenyl] acetate
CID 122227163
[4-[3-[(E)-2-[4-(4-acetyloxy-3,5-ditert-butylphenyl)-2-bromophenyl]ethenyl]-4-[(E)-2-[3,5-bis[(E)-2-[4-(4-acetyloxy-3,5-ditert-butylphenyl)-2-[(E)-2-[4-(4-acetyloxy-3,5-ditert-butylphenyl)-2-bromophenyl]ethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]-2,6-ditert-butylphenyl] acetate
CID 101022569
(2,6-ditert-butyl-4-thiophen-3-ylphenyl) acetate
CID 102013088
[4-[7-(4-acetyloxy-3,5-ditert-butylphenyl)-9-[2-[4-(dimethylamino)phenyl]ethynyl]-10-[2-(4-nitrophenyl)ethynyl]anthracen-2-yl]-2,6-ditert-butylphenyl] acetate
CID 122390557
[4-[5-bromo-2-(1,2-dibromoethyl)phenyl]-2,6-ditert-butylphenyl] acetate
CID 10507616
(2,7-ditert-butylpyren-1-yl) acetate
CID 102214859
[4-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-2,6-ditert-butylphenyl] acetate
CID 139910842
[2,6-ditert-butyl-4-[2-(dimethylamino)-2-oxoethyl]phenyl] acetate
CID 101298072
2-acetyloxy-3,5-ditert-butylbenzoic acid
CID 15219417
[2,6-ditert-butyl-4-(3,5-ditert-butyl-4-methoxyphenyl)phenyl] benzoate
CID 58805696
(4-acetyloxy-2,3-dimethoxy-6-phenylnaphthalen-1-yl) acetate
CID 23038229
[2,4-ditert-butyl-6-(2-methylprop-1-enyl)phenyl] acetate
CID 59708783

Frequently Asked Questions

What is the IUPAC name of [4-[7-(4-acetyloxy-3,5-ditert-butylphenyl)-9,10-dibromoanthracen-2-yl]-2,6-ditert-butylphenyl] acetate?
The IUPAC name of [4-[7-(4-acetyloxy-3,5-ditert-butylphenyl)-9,10-dibromoanthracen-2-yl]-2,6-ditert-butylphenyl] acetate (CID 177478950) is [4-[7-(4-acetyloxy-3,5-ditert-butylphenyl)-9,10-dibromoanthracen-2-yl]-2,6-ditert-butylphenyl] acetate.
What is the SMILES notation for [4-[7-(4-acetyloxy-3,5-ditert-butylphenyl)-9,10-dibromoanthracen-2-yl]-2,6-ditert-butylphenyl] acetate?
The canonical SMILES for [4-[7-(4-acetyloxy-3,5-ditert-butylphenyl)-9,10-dibromoanthracen-2-yl]-2,6-ditert-butylphenyl] acetate is CC(=O)Oc1c(C(C)(C)C)cc(-c2ccc3c(Br)c4ccc(-c5cc(C(C)(C)C)c(OC(C)=O)c(C(C)(C)C)c5)cc4c(Br)c3c2)cc1C(C)(C)C.
What is the InChIKey of [4-[7-(4-acetyloxy-3,5-ditert-butylphenyl)-9,10-dibromoanthracen-2-yl]-2,6-ditert-butylphenyl] acetate?
The InChIKey is WLCLZQARSRFQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52Br2O4/c1-25(49)51-41-35(43(3,4)5)21-29(22-36(41)44(6,7)8)27-15-17-31-33(19-27)40(48)34-20-28(16-18-32(34)39(31)47)30-23-37(45(9,10)11)42(52-26(2)50)38(24-30)46(12,13)14/h15-24H,1-14H3.
What are the key properties of [4-[7-(4-acetyloxy-3,5-ditert-butylphenyl)-9,10-dibromoanthracen-2-yl]-2,6-ditert-butylphenyl] acetate?
[4-[7-(4-acetyloxy-3,5-ditert-butylphenyl)-9,10-dibromoanthracen-2-yl]-2,6-ditert-butylphenyl] acetate has a molecular weight of 828.73 g/mol, XLogP of 13.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-(4-acetyloxy-3,5-ditert-butylphenyl)-9,10-dibromoanthracen-2-yl]-2,6-ditert-butylphenyl] acetate is sourced from PubChem (CID 177478950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).